The first Brillouin zone of the hexagonal close-packed structure and study on the properties of vacancies and phonon dispersions by the improved ones of the modified analytic embedded atom method potentials for Ru, Sc, Ti, Y, and Zr

ABSTRACT

We studied the first Brillouin zone of the hexagonal close-packed (HCP) structure and the improved ones of the modified analytical embedded atom method (EAM) potentials were adopted to calculate the properties of the mono- and bi-vacancies and the phonon dispersions for HCP transition metals Ru, Sc, Ti, Y, and Zr. The agreements with the experimental data showed that the improved potentials for the HCP transition metals are available.

KEYWORDS:

• EAM
• HCP transition metal
• vacancy property
• phonon dispersion
• phonon DOS